abs

학술발표회초록보기

초록문의 abstract@kcsnet.or.kr

결제문의 member@kcsnet.or.kr

현재 가능한 작업은 아래와 같습니다.
  • 02월 20일 17시 이후 : 초록수정 불가능, 일정확인 및 검색만 가능

제113회 대한화학회 학술발표회, 총회 및 기기전시회 안내 The effect of lipid bilayer hydration of energetics of K+ ion transport through a cyclic peptide nanotube: A molecular dynamics study

등록일
2014년 2월 20일 16시 21분 22초
접수번호
1398
발표코드
PHYS.P-441 이곳을 클릭하시면 발표코드에 대한 설명을 보실 수 있습니다.
발표시간
4월 16일 (수요일) 16:00~19:00
발표형식
포스터
발표분야
물리화학
저자 및
공동저자
송연호, 황현석*
강원대학교 화학과, Korea
Cyclic peptide nanotubes (CPNs) are synthetic tubular proteins which allow ions and small molecules to permeate through lipid bilayers. In this study, we perform molecular dynamics (MD) simulations to investigate the influence of lipid bilayers hydration on the energetics of ion transport through CPNs. To this end, we calculate potential of mean forces (PMFs) of a K+ ion through a CPN in hydrated 1,2-dimyristoyl-sn-glycero-3-phosphocholine(DMPC) lipid bilayers via the umbrella sampling (US) and adaptive biasing force (ABF) methods. To examine the dependence of the PMF profiles on the fluctuation of lipid bilayer hydration, steered molecular dynamics (SMD) simulations are also conducted. The results reveal that interactions between headgroups (ester group, PO4 and N(CH3)3) in DMPC lipids and a K+ ion have considerable effects on the energetic of ion transport. The variation of the solvation shell around the K+ ion also brings about the variation of energetics.

상단으로